3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid

C13H13NO4S — CID 16769585

IUPAC3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCc1cscn1
InChIInChI=1S/C13H13NO4S/c1-2-17-12-5-9(13(15)16)3-4-11(12)18-6-10-7-19-8-14-10/h3-5,7-8H,2,6H2,1H3,(H,15,16)
InChIKeyDIKWWJNODKQULP-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.82
Rot. Bonds6

About 3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid

3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid (PubChem CID 16769585) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
PubChem CID16769585
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCc1cscn1
InChIInChI=1S/C13H13NO4S/c1-2-17-12-5-9(13(15)16)3-4-11(12)18-6-10-7-19-8-14-10/h3-5,7-8H,2,6H2,1H3,(H,15,16)
InChIKeyDIKWWJNODKQULP-UHFFFAOYSA-N
XLogP2.82
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid
CID 62700677
N-[2-(3,4-diethoxyphenyl)ethyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 46586430
2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]butanoic acid
CID 119223643
2-[[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]-3-methylpentanoic acid
CID 119211791
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoic acid
CID 4769645
(4-methoxyphenyl)-[4-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]piperazin-1-yl]methanone
CID 37435693
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-ethoxybenzoic acid
CID 43524865
N-(4-ethoxy-3-methoxyphenyl)-2-(1,3-thiazol-4-ylmethoxy)benzamide
CID 78816507
3-ethoxy-4-[(3-fluorophenyl)methoxy]benzoic acid
CID 6462606
5-ethoxy-2-(1,3-thiazol-4-ylmethoxy)benzaldehyde
CID 16769568
3-ethoxy-4-[(3-ethylimidazol-4-yl)methoxy]benzoic acid
CID 66152798

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid?
The IUPAC name of 3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid (CID 16769585) is 3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid?
The canonical SMILES for 3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid is CCOc1cc(C(=O)O)ccc1OCc1cscn1.
What is the InChIKey of 3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid?
The InChIKey is DIKWWJNODKQULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-2-17-12-5-9(13(15)16)3-4-11(12)18-6-10-7-19-8-14-10/h3-5,7-8H,2,6H2,1H3,(H,15,16).
What are the key properties of 3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid?
3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid has a molecular weight of 279.32 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 16769585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).